GENERAL INFO

Title: 000158695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -963.523516165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6010 2.0743 1.0694 6.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4966 -115.5385 -114.1517 5.6488 -12.0543 9.8109

JOB |

Energies

Energy Value Units
SCF Done: -963.523484138 Eh
Zero-point correction 0.264909 Eh
Thermal correction to Energy 0.283296 Eh
Thermal correction to Enthalpy 0.284241 Eh
Thermal correction to Gibbs Free Energy 0.216919 Eh
Sum of electronic and zero-point Energies -963.258575 Eh
Sum of electronic and thermal Energies -963.240188 Eh
Sum of electronic and thermal Enthalpies -963.239244 Eh
Sum of electronic and thermal Free Energies -963.306565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6200 -1.4865 -1.7402 6.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3164 -120.6690 -108.2602 -10.9803 10.1512 7.0597

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